34
17 optimised at the SMD(methanol)-B3LYP-D3/6-311++G(d,p) level
O 4.53694100 0.30344300 1.82970700
O 0.44598500 3.12470000 1.94925300
O 4.20310400 4.21053900 5.62379500
C 4.00161600 2.49491100 2.62799700
C 3.35581500 1.78980600 0.32693700
H 3.70219800 1.14173800 -0.47734000
C 4.03575900 1.39948100 1.62678700
C 3.81832100 3.87913700 2.05582700
C 4.71536700 3.95686800 0.78371700
H 4.87679700 4.98837200 0.46803600
H 5.67294200 3.43037900 0.81381700
C 2.56017700 3.95047400 1.06102600
C 1.46471600 2.93572800 1.30901700
C 1.83262100 1.65245700 0.59166100
H 1.29552600 1.65533500 -0.36410600
H 1.53092600 0.76214400 1.14615500
C 3.53630000 3.32117900 0.00918000
C 4.16182800 2.46481600 3.96637500
C 4.10863100 3.86979500 4.45332200
C 3.93885500 4.79988100 3.26375600
H 4.81117200 5.45653500 3.19500600
C 2.03210100 5.35524100 0.83392000
H 1.44512800 5.68104500 1.69616600
H 1.38212700 5.37724700 -0.04520000
H 2.84178100 6.07142100 0.68070100
C 3.37962800 3.63016800 -1.46554000
H 4.20667600 3.19046900 -2.03203900
H 3.38821100 4.70984600 -1.63591200
H 2.44333400 3.22916900 -1.86563500
C 4.37751600 1.31653800 4.88648800
H 4.10586500 0.36922000 4.42183200
H 3.79766400 1.45674300 5.80318700
H 5.43235100 1.26427300 5.18032600
H 3.06414800 5.43555000 3.41898900
24
20 optimised at the SMD(methanol)-B3LYP-D3/6-311++G(d,p) level
H 1.57518400 2.90721400 2.54449200
Na 1.92403600 0.56731900 2.31016900
B 2.78273500 2.92046000 2.31444200
H 3.35718100 2.25856200 3.17719700
H 3.19640800 4.06342800 2.31955400
H 2.98271400 2.40288800 1.21773100
C 1.26748200 -1.94416500 0.17499700
H 1.29235400 -1.75790700 -0.90291700
H 1.41854200 -3.01118100 0.36448700
H 0.29362200 -1.64438600 0.56332500
O 2.26020900 -1.15383000 0.85538200
H 3.13042000 -1.37407300 0.50079200
C -0.55226700 0.30128000 4.56689900
H -0.27388800 1.34127400 4.74559600
H -1.49054100 0.27804400 4.00156300
H -0.70236000 -0.19436800 5.53200500
O 0.51255700 -0.31735100 3.83172600
H 0.30516300 -1.26757300 3.69537300
O 0.18589400 -2.98972600 3.34927900
H -0.15880700 -3.12517000 2.45741100
C 1.50467900 -3.56472800 3.42820000
H 2.19731200 -3.06118200 2.74794700
H 1.47691000 -4.63435300 3.20037800
H 1.84675900 -3.42664900 4.45452600
58
21 optimised at the SMD(methanol)-B3LYP-D3/6-311++G(d,p) level
C -0.46803500 -1.09915500 0.55228400
H 0.02775200 -0.54098500 4.32092800
O 0.61346800 -0.69161600 0.94670500
Na 1.66723400 0.30694300 2.75699100
B 1.03945700 -1.01669400 4.83056700
H 0.74845300 -1.65654000 5.82351700
H 1.59297100 -1.74222000 4.00810400
H 1.80112500 -0.09884400 5.12714400
C -0.02254600 3.18291500 3.37087600
H 0.30218700 3.80310500 4.21221000
H -0.56844000 3.80156600 2.65167200
H -0.68460500 2.40082200 3.74242800
O 1.09810600 2.53226600 2.74746100
H 1.71309700 3.20434700 2.42918700
O 1.98530800 1.55011800 -0.52714300
H 1.14773200 1.11356100 -0.31952400
C 1.77343500 2.96504800 -0.66589800
H 1.18069400 3.36225200 0.16235800
H 1.27807400 3.19286200 -1.61378100
H 2.75773700 3.43570500 -0.65665100
O 3.59314700 0.62664600 1.47632700
H 3.13204900 1.02386900 0.70523000
C 4.34126700 -0.50756800 1.01213600
H 4.80548400 -0.97736600 1.88097900
H 5.12820000 -0.20114100 0.31427600
H 3.69100200 -1.23826400 0.51782600
C -0.84677300 -2.54879600 0.37357000
H -1.12791600 -2.92395000 1.36510300
H -0.01929500 -3.15678500 0.00427500
C -2.10331000 -2.49597100 -0.53550100
H -2.70524800 -3.40166700 -0.47455300
C -2.86287600 -1.21066800 -0.03419400
C -3.83377000 -1.50844500 1.08964200
H -4.66208200 -2.12095700 0.71975600
H -3.34930600 -2.04958000 1.90801100
H -4.25035000 -0.58187600 1.49303200
C -3.31881600 -0.30028300 -1.19838300
H -3.80489800 -0.75613300 -2.06484500
H -3.92893300 0.52575500 -0.83033100
C -1.82761000 0.11474300 -1.35717200
C -1.34973300 1.43992100 -1.93407700
H -0.91029900 2.11648200 -1.19953400
H -2.16737500 1.98004900 -2.42190600
C -0.32322200 1.06163500 -2.98913200
O 0.35797800 1.83894300 -3.64093600
C 0.55462000 -1.10457000 -4.13526300
H 1.55367300 -0.65888200 -4.14016200
H 0.13850500 -0.96562900 -5.13970200
H 0.63202500 -2.17377000 -3.94064900
C -0.30094900 -0.42036100 -3.13022000
C -1.16088300 -0.92524100 -2.22327300
C -1.57322900 -2.32433100 -1.94885700
O -1.47933700 -3.23650100 -2.75618600
C -1.65608800 -0.23782900 0.20257200
C -1.81667000 0.95434600 1.12781800
H -1.94662300 0.61804100 2.15956200
H -0.92497000 1.58322400 1.08637000
H -2.67879900 1.56447600 0.85250200
58
TS1(C-9) optimised at the SMD(methanol)-B3LYP-D3/6-311++G(d,p) level
C -0.12731600 -0.31729800 -0.11070000
H -0.43732800 0.01180500 0.90129200
O 1.12059600 0.21558000 -0.41907200
Na 3.05951200 0.49838000 0.59194000
B 1.38139800 -0.75456300 2.66977000
H 0.48959300 -1.37278100 3.15045300
H 2.25999000 -1.33976100 2.11565800
H 1.41095300 0.43011800 2.76142400
C 1.99532800 3.29633200 1.96831200
H 1.86303000 3.31702400 3.05455500
H 2.05383800 4.32034000 1.58755700
H 1.13910600 2.79694500 1.51507000
O 3.16912800 2.54549500 1.60616200
H 3.94598600 2.97729800 1.98130700
O 2.17938900 1.82382700 -2.03736600
H 1.60137700 1.21211300 -1.45385000
C 1.94868700 3.18920800 -1.70177700
H 1.11959100 3.28687000 -0.99391100
H 1.70238700 3.75718100 -2.60622000
H 2.84212600 3.63435300 -1.24865400
O 4.40913800 0.50420300 -1.32757500
H 3.71273500 1.05576300 -1.75971100
C 4.52292300 -0.73430500 -2.04598100
H 5.22728700 -1.36744100 -1.50260300
H 4.90663400 -0.57015200 -3.05814800
H 3.55846100 -1.24936200 -2.10995200
C -0.16056700 -1.87592600 -0.13057300
H -0.71926400 -2.26823600 0.72363900
H 0.84822500 -2.29282200 -0.09233800
C -0.92741000 -2.25308600 -1.42841000
H -1.27305900 -3.28916000 -1.42789400
C -2.08996500 -1.20713700 -1.45079300
C -3.29686400 -1.65302000 -0.64704000
H -3.77259100 -2.51899000 -1.12037500
H -3.02645500 -1.93460600 0.37522000
H -4.03970900 -0.85228900 -0.59074200
C -2.32323500 -0.60647800 -2.85235500
H -2.36179000 -1.27623300 -3.71660200
H -3.19891700 0.04477700 -2.86199100
C -1.00710700 0.20871700 -2.63272300
C -0.74855300 1.52921600 -3.35135700
H -0.51846100 2.34888700 -2.66756600
H -1.59205400 1.84847100 -3.96973100
C 0.45724900 1.26550600 -4.23465300
O 0.94754700 2.05801000 -5.03328100
C 2.10199400 -0.66753900 -4.74192100
H 2.93964900 0.03221600 -4.66352500
H 1.87369900 -0.76837600 -5.80949100
H 2.40689700 -1.63899000 -4.35901000
C 0.92315600 -0.12359600 -4.01412700
C 0.10874200 -0.68703800 -3.09541600
C 0.05513600 -2.07338200 -2.57074800
O 0.74559300 -2.99306700 -2.99925900
C -1.29071700 0.08720800 -1.06969500
C -2.09103900 1.27115800 -0.54660900
H -2.53742100 1.03183800 0.42343200
H -1.43156200 2.13394300 -0.40574800
H -2.89558300 1.57533100 -1.22171000
58
22 optimised at the SMD(methanol)-B3LYP-D3/6-311++G(d,p) level
C -1.70202300 -0.65547200 1.48018500
H -2.16437800 -0.16407300 2.34720000
O -0.33299500 -0.27474000 1.42267000
Na 2.34671800 1.21353400 0.89317400
B 0.45503900 -0.39386100 2.70780400
H 0.42864200 -1.52879400 3.16693800
H 1.62875500 -0.12390000 2.45363600
H 0.03089800 0.39716500 3.55135600
C 3.17407700 2.95354100 3.59114100
H 3.98438400 2.99301300 4.32559900
H 2.74069300 3.95100000 3.47148200
H 2.40533300 2.26804100 3.94819800
O 3.64984700 2.44039200 2.33165900
H 4.36208100 3.00845000 2.01237100
O 0.28612600 2.25626500 0.79734900
H -0.15241700 1.39593900 1.01309100
C -0.10736500 3.24866000 1.75218800
H 0.06936600 2.91206100 2.77880700
H -1.16713700 3.50503700 1.64233000
H 0.48785700 4.14441700 1.56474100
O 3.51150400 1.07498300 -1.06198200
H 2.92679900 0.99963000 -1.83680900
C 4.73770100 0.37171300 -1.31325300
H 5.40703700 0.57240900 -0.47505200
H 5.20970700 0.72632900 -2.23492600
H 4.57011700 -0.70754100 -1.38506300
C -1.92224300 -2.18606000 1.57476000
H -2.75264000 -2.40704000 2.24945900
H -1.04153800 -2.70694700 1.95040400
C -2.32465100 -2.62676000 0.13926800
H -2.79074300 -3.61366400 0.12031000
C -3.27391700 -1.47380900 -0.32010700
C -4.71381600 -1.69557500 0.10167700
H -5.13734000 -2.55425900 -0.43018500
H -4.80002400 -1.88778000 1.17537900
H -5.32421500 -0.81977000 -0.13493000
C -2.99437600 -1.01137200 -1.76615900
H -2.85815100 -1.76768400 -2.54424800
H -3.73255800 -0.28045200 -2.09933600
C -1.71070700 -0.31574300 -1.21183600
C -1.06074600 0.88161000 -1.89711300
H -1.01963300 1.77330700 -1.26920700
H -1.56744800 1.15465600 -2.82780600
C 0.35152100 0.43154800 -2.21214600
O 1.22919500 1.13548500 -2.71172600
C 1.78196800 -1.74499600 -2.00825000
H 2.46190500 -1.19356600 -2.65982600
H 1.58388500 -2.72428800 -2.44858800
H 2.28746300 -1.91480800 -1.05185100
C 0.51762700 -0.98009800 -1.80582600
C -0.63803000 -1.36361600 -1.21903800
C -1.03385900 -2.67808400 -0.65433200
O -0.36586700 -3.69657000 -0.78568900
C -2.46195200 -0.23348600 0.19585200
C -3.22366100 1.07229300 0.36650100
H -3.95501900 0.98078200 1.17506200
H -2.53345200 1.87849000 0.62948500
H -3.75703700 1.37136300 -0.53928600
58
TS2(C-9) optimised at the SMD(methanol)-B3LYP-D3/6-311++G(d,p) level
C 0.05238700 -0.37411100 -0.02885600
O 0.19738200 -0.55583700 1.33923000
H 0.99387500 0.03572000 -0.44905600
Na 1.75542400 -0.57446000 2.87109300
B 2.31710400 1.58388000 0.76026900
H 1.68785100 2.05747300 1.65096400
H 2.31465900 2.09995100 -0.30864700
H 3.00291300 0.62827400 0.94629400
C 3.21264400 -2.57714600 0.82600400
H 4.14279400 -3.03091700 0.47096500
H 2.40501800 -3.31374300 0.78157200
H 2.96326000 -1.73155300 0.18555500
O 3.37391400 -2.06480300 2.16492300
H 3.66899800 -2.78453600 2.73675700
C -0.02605300 -0.09740400 5.69178500
H 0.87633300 0.14644200 6.25601600
H -0.44804900 0.82766600 5.28233000
H -0.75521800 -0.54861900 6.37403500
O 0.33992500 -1.01097300 4.64943500
H -0.46186500 -1.21303800 4.10295400
O -1.56744000 -1.51622600 2.81886700
H -0.90472900 -1.12414800 2.10693400
C -1.68827100 -2.92182200 2.61620900
H -0.70612700 -3.40066500 2.50807400
H -2.28343100 -3.15067400 1.72315800
H -2.19055200 -3.36171600 3.48283200
C -0.27035900 -1.69624200 -0.77999700
H -0.83525100 -2.33924300 -0.10065900
H 0.62251900 -2.24224900 -1.09452900
C -1.19072100 -1.30053800 -1.96627800
H -1.71687700 -2.15509400 -2.39599700
C -2.14251900 -0.23397900 -1.32515700
C -3.36562400 -0.85848300 -0.68113700
H -3.09301300 -1.64140700 0.03243400
H -4.01445800 -1.30437100 -1.44299700
H -3.94716200 -0.10353000 -0.14486100
C -2.33210200 1.01188300 -2.22302200
H -3.08231400 1.68654400 -1.80785800
H -2.52678300 0.86981200 -3.29076200
C -1.10937300 0.58084000 -0.47186700
C -1.67067300 1.42569000 0.65775700
H -2.09084300 0.79135600 1.44016900
H -0.87990600 2.02850800 1.11295300
H -2.45442500 2.10490600 0.31196500
C -0.88860800 1.42971800 -1.80562900
C -0.37955400 2.86811000 -1.79373200
H -0.11965100 3.22950700 -0.79600100
H -1.10482800 3.57085600 -2.21532500
C 0.86259700 2.85651600 -2.66762300
O 1.59772700 3.81303100 -2.88566300
C 1.04136600 1.49699600 -3.23406600
C 2.15507300 1.16724100 -4.16560000
H 1.92400600 1.52233100 -5.17667400
H 3.07076200 1.67544600 -3.84986600
H 2.33336500 0.09339800 -4.21675600
C 0.04949500 0.72305700 -2.74461800
C -0.28461600 -0.69848500 -3.01734600
O 0.14474300 -1.32072900 -3.98222100
58
TS1(C-3) optimised at the SMD(methanol)-B3LYP-D3/6-311++G(d,p) level
O 0.12816200 0.62394700 0.67117600
Na 2.17633700 -0.23038200 0.82722000
H 0.76685900 -2.40369800 1.32614600
B -0.26009600 -2.30801200 1.92153000
H -1.47116500 -0.67003700 0.60672700
H -0.35044500 -1.56751400 2.84580700
H -1.17569500 -2.99634100 1.60281200
O 1.10937600 2.75756200 -0.30338900
O 3.42332300 1.71236800 0.59330500
C 1.02948000 2.71685300 -1.72985900
C 4.10067100 2.43804500 1.62775900
H 3.41875000 2.70068900 2.44464800
H 4.89203300 1.79728900 2.02171700
H 4.55402400 3.35481200 1.23458200
H 1.44826800 1.78632300 -2.13030100
H -0.00719900 2.80582100 -2.07131400
H 1.60254600 3.55543500 -2.13421700
H 0.63840600 1.91734300 0.06820800
H 2.67490700 2.26050000 0.24923500
O 3.18390700 -1.63902100 -0.67489700
C 2.66130200 -2.81490300 -1.32259300
H 1.89181700 -3.22603600 -0.66972800
H 2.21750400 -2.56614500 -2.29060700
H 3.44832700 -3.56251300 -1.46143900
H 3.89375200 -1.27549200 -1.21937000
O -4.28781900 1.81311300 -2.42496100
O 0.10223700 1.48694700 -4.65465900
C -2.28107000 0.60880200 -1.87611100
C -3.29336800 0.44696900 -4.14412800
H -4.28648800 0.42490700 -4.59273200
C -3.38332300 1.03901800 -2.74035300
C -1.49598300 -0.59113200 -2.37169300
C -2.55775600 -1.65192500 -2.79808600
H -2.13563900 -2.65564600 -2.87779100
H -3.48531300 -1.69081500 -2.22009600
C -1.09274100 -0.50533300 -3.91895700
C -0.94424400 0.87871900 -4.50075900
C -2.31546700 1.37334400 -4.91326100
H -2.40679800 1.19665800 -5.99163200
H -2.44459600 2.44258300 -4.73533500
C -2.57290300 -0.95099000 -4.17739700
C -1.95232300 0.96052700 -0.61696100
C -0.88840300 0.01593500 -0.05482700
C -0.42539600 -0.79411500 -1.30297500
H -0.23940700 -1.84514500 -1.08017900
C 0.04481700 -1.43575800 -4.30532900
H 0.99476600 -1.04044500 -3.93718500
H 0.11660500 -1.52524200 -5.39316600
H -0.09139900 -2.43548700 -3.88907700
C -2.92840100 -1.76319900 -5.40718900
H -3.97975800 -2.06708600 -5.36909200
H -2.31740400 -2.66833300 -5.46153700
H -2.77465200 -1.19382300 -6.32931700
C -2.51028900 2.04309100 0.23365800
H -3.20179400 2.68931500 -0.30427200
H -1.69171200 2.64472300 0.64174000
H -3.03163000 1.60576200 1.09500000
H 0.51287500 -0.35207100 -1.65076700
58
TS2(C-3) optimised at the SMD(methanol)-B3LYP-D3/6-311++G(d,p) level
C 0.15693300 0.25977200 0.12631000
O 0.21735600 0.37036000 1.51127700
H 1.16986700 0.40758200 -0.31499700
C -0.71984200 1.30473400 -0.56767600
C -0.68213600 2.73054300 -0.14896200
H 0.35298600 3.04804400 0.01738400
H -1.15549000 3.38941900 -0.87775600
H -1.20140600 2.84852600 0.80905200
C -1.42127000 0.73451100 -1.56473400
C -2.28839500 1.30701100 -2.59526100
O -2.90023400 2.37181200 -2.51439200
C -2.30011400 0.45163500 -3.86086400
H -3.18500900 0.68168500 -4.45422300
C -0.97975900 0.79633000 -4.59877300
H -0.71688100 1.85546600 -4.62212700
H -1.03034200 0.43696300 -5.63352700
C 0.06560800 -0.04390800 -3.89209400
O 1.27160700 0.13387500 -3.94810800
C -0.63675800 -1.14979000 -3.14194000
C 0.09591500 -2.47744400 -3.20365900
H 0.19865000 -2.81411100 -4.23947300
H 1.09888100 -2.37324900 -2.78139100
H -0.42869600 -3.25316600 -2.64202800
C -2.15034400 -1.08394700 -3.55208300
C -2.68125100 -1.95912900 -4.67030900
H -2.24811500 -1.68885600 -5.63855700
H -2.45338800 -3.01109900 -4.47821900
H -3.76889700 -1.85734000 -4.74614100
C -2.51923600 -1.42651900 -2.09093400
H -2.50854000 -2.50642700 -1.92922100
H -3.43505300 -1.00414800 -1.66646200
C -1.18023900 -0.75774900 -1.68018700
C -0.41423400 -1.08959700 -0.40397700
H 0.35606800 -1.84787200 -0.54230600
H -1.12577300 -1.46462800 0.33920600
B 3.00739400 -0.90421100 0.62598700
H 3.31984100 0.07400200 1.22266700
H 3.24988000 -1.01478800 -0.53221800
H 2.48426700 -1.81191800 1.19235100
Na 0.58480400 -1.37234500 2.84631200
O 0.25955800 -3.59683200 2.37334500
C 0.45265500 -4.31458200 1.13930300
H 1.26496400 -3.82347600 0.60474800
H -0.45105000 -4.28863900 0.52328300
H 0.73143900 -5.35428700 1.33601500
H -0.41902200 -4.05044900 2.88890300
O -1.97530600 0.79991900 2.71547800
C -3.07694900 0.24409200 1.99814300
H -1.11251100 0.66620500 2.16035800
H -3.23841900 0.76472800 1.04704300
H -3.97711900 0.35067900 2.60928100
H -2.92717800 -0.82275500 1.78798300
O -0.96445700 -0.92912000 4.50977700
C -0.71654900 -0.42773000 5.82973100
H -1.45901400 -0.24712700 3.99048700
H -0.14245700 0.50550900 5.80185500
H -1.65484700 -0.25187600 6.36756800
H -0.13910800 -1.18057600 6.36989300
58
23 optimised at the SMD(methanol)-B3LYP-D3/6-311++G(d,p) level
O 0.98407600 -1.03615300 -0.32109600
Na 2.55680900 -1.74359700 1.31743500
H 1.77233900 -3.71174900 2.05915400
B 1.37557200 -3.34117400 3.16420000
H 0.17522100 -3.55434100 3.23964200
H 1.57565700 -2.13803900 3.31335200
H 1.97865300 -3.95785900 4.02928200
O 2.72322600 1.41664600 -0.52567000
O 3.33364500 0.34512700 1.92166500
C 1.77526500 2.49438200 -0.42575700
C 3.06973800 1.21320000 3.03119300
H 2.08137400 1.67798100 2.95181100
H 3.10150900 0.60932100 3.93961600
H 3.82807300 2.00083900 3.10342800
H 2.22790500 3.26211100 0.20335400
H 1.56167600 2.91983000 -1.41095200
H 0.84169900 2.16167900 0.03182600
H 2.27038200 0.64547200 -0.89416700
H 3.21287800 0.84684600 1.08724900
O 4.17815800 -2.04683900 -0.31979800
C 3.91827000 -1.80155400 -1.71582000
H 2.93345200 -2.21184600 -1.93599500
H 3.92117300 -0.72946000 -1.93420300
H 4.66198700 -2.30297100 -2.34287500
H 5.07092000 -1.74099500 -0.11564300
O -1.62883600 2.63568300 1.25958700
O -1.72288400 1.51475200 -4.30804300
C -0.93905500 0.00611500 -1.29360300
C -0.99116000 -0.87762200 1.05056800
H -0.63840800 -1.75651000 1.58883300
C -0.19339600 -0.70069000 -0.22914600
C -2.41867500 0.17325100 -1.04165400
C -2.92774300 -1.24554500 -0.62979900
H -4.01000500 -1.32801200 -0.73806200
H -2.44476600 -2.10618200 -1.09936400
C -2.76547400 0.63315800 0.45157600
C -1.69906700 1.42230600 1.18519900
C -0.74948300 0.43867300 1.84010100
H -1.08222700 0.30504500 2.87586900
H 0.28115200 0.79152800 1.85974700
C -2.54210300 -0.87464800 0.81819700
C -0.54193100 0.42724900 -2.51442000
C -1.72780000 1.03071100 -3.18588300
C -2.92608400 0.93115800 -2.26080200
H -3.75200100 0.42840600 -2.76958500
C -4.15238400 1.23366700 0.59806000
H -4.16454900 2.25411200 0.20703400
H -4.43971800 1.27141700 1.65238500
H -4.90278300 0.65229600 0.05859700
C -3.30458400 -1.51438500 1.96064800
H -3.09107200 -2.58715500 2.00009300
H -4.38122600 -1.38722300 1.82123400
H -3.03239600 -1.07958800 2.92692400
C 0.77202200 0.33628400 -3.20423200
H 1.40714500 -0.43494000 -2.77243500
H 1.29888400 1.29520400 -3.14528400
H 0.61636100 0.12691800 -4.26625700
H -3.26086700 1.94249000 -2.01208500
58
24 optimised at the SMD(methanol)-B3LYP-D3/6-311++G(d,p) level
O 1.00257600 -0.12857400 0.85540700
Na 2.82539100 -1.45569000 1.03564900
H 1.28588800 -2.99592100 -0.12063800
B 0.52822400 -3.07168200 0.81933700
H -0.19920300 -1.98616600 0.66354500
H 1.03266800 -2.87169200 1.90425600
H -0.25452700 -3.98638200 0.77805600
O 2.37319500 1.99095600 -0.02571800
O 4.05137500 0.48821600 1.61300400
C 1.89259900 3.16882700 0.63661600
C 3.88397900 1.01293400 2.94030600
H 2.82536900 1.06574100 3.21814300
H 4.39769800 0.33903700 3.62838700
H 4.32658400 2.01068900 3.02830300
H 2.59539700 3.97706300 0.42509700
H 0.90237100 3.45390100 0.26506300
H 1.83913000 3.02408800 1.72119100
H 1.74220200 1.25764400 0.15731700
H 3.61686000 1.11056800 0.99161200
O 4.16268500 -1.77747600 -0.78590800
C 3.96918000 -2.52679000 -1.99906800
H 3.02719300 -3.06560100 -1.89748100
H 3.91105500 -1.86190400 -2.86551900
H 4.78007300 -3.24746100 -2.14525900
H 4.97216800 -1.25782300 -0.86531500
O -2.15738700 2.82393400 0.41153400
O -1.16956500 -0.02137000 -4.13275100
C -0.81935600 -0.39723300 -0.70768400
C -1.22820600 -0.33198200 1.77980500
H -0.90872700 -0.87034300 2.67117600
C -0.18723800 -0.54918400 0.65268400
C -2.32802100 -0.41717700 -0.74598400
C -2.79982900 -1.61732000 0.12733800
H -3.84528300 -1.85639000 -0.07488500
H -2.20817500 -2.53105800 0.09564400
C -2.97907600 0.52738300 0.37786400
C -2.13290600 1.68899100 0.85732800
C -1.27568400 1.19723500 2.00184900
H -1.82202700 1.42590200 2.92500700
H -0.30546100 1.69011800 2.04696300
C -2.69788800 -0.67304900 1.34883000
C -0.24979300 -0.26357500 -1.92412800
C -1.33212200 -0.15460800 -2.92309200
C -2.67367600 -0.25130900 -2.22005700
H -3.23357100 -1.10343000 -2.61577300
C -4.41494800 0.92940700 0.08894000
H -4.44252300 1.71351800 -0.67179400
H -4.88746800 1.32128700 0.99415600
H -5.00853700 0.08589100 -0.26869900
C -3.61265400 -0.93571000 2.52972800
H -3.32455400 -1.86836500 3.02579000
H -4.65066500 -1.03498200 2.20098500
H -3.56675100 -0.13173800 3.27050700
C 1.18150200 -0.25833500 -2.34399400
H 1.85362600 -0.46378300 -1.51675500
H 1.44771000 0.71260700 -2.77513000
H 1.33924700 -1.00645200 -3.12686700
H -3.25837600 0.64838400 -2.42761100
58
25 optimised at the SMD(methanol)-B3LYP-D3/6-311++G(d,p) level
O 1.00957600 -0.11290600 0.86452200
Na 2.88008300 -1.32138300 1.00751500
H 1.25758900 -2.92678600 -0.19701100
B 0.53791600 -3.04865100 0.75688600
H -0.18854000 -1.85117000 0.62566200
H 1.01767500 -2.84503400 1.84210900
H -0.34108800 -3.85962000 0.68705200
O 2.22522300 2.03689600 -0.01953100
O 4.11379000 0.64637600 1.43471300
C 1.77031500 3.21306800 0.65931200
C 4.14037600 1.19311500 2.76225600
H 3.13734600 1.22279900 3.20281500
H 4.77551400 0.54860600 3.37291200
H 4.56018100 2.20469600 2.76378600
H 2.44313000 4.03212500 0.39597200
H 0.75323700 3.47898700 0.35124600
H 1.78902100 3.08159800 1.74727700
H 1.62954900 1.27785900 0.22325300
H 3.57109100 1.24463100 0.87415900
O 4.20141600 -1.81254800 -0.79039500
C 3.97392800 -2.56446200 -1.99619500
H 3.02945900 -3.09396200 -1.87142800
H 3.90282000 -1.90230200 -2.86370200
H 4.77474200 -3.29316200 -2.15727100
H 5.01285700 -1.29960400 -0.89143700
O -2.10705800 2.86312300 0.41382500
O -1.08261300 0.12165600 -4.15863900
C -0.79902500 -0.35388700 -0.73727800
C -1.25384000 -0.33138600 1.74065600
H -0.97165700 -0.88846200 2.63416200
C -0.18854500 -0.59282300 0.63136900
C -2.30633900 -0.34880400 -0.80552100
C -2.80965500 -1.55991600 0.03517100
H -3.85306000 -1.78492800 -0.19243500
H -2.22737700 -2.48039500 -0.00229300
C -2.96418000 0.58214200 0.32396900
C -2.10605100 1.71900500 0.83781800
C -1.27453200 1.19082300 1.98380700
H -1.82778800 1.42136800 2.90272600
H -0.29529300 1.66201100 2.04812800
C -2.72026000 -0.63988900 1.27665300
C -0.20816800 -0.19448800 -1.94091300
C -1.26734800 -0.04201900 -2.95438100
C -2.62372400 -0.14416300 -2.28105100
H -3.18061700 -0.98317700 -2.70797200
C -4.38785700 1.01246100 0.01613700
H -4.38903600 1.81356200 -0.72725400
H -4.87246200 1.39167900 0.92043100
H -4.98676400 0.18609300 -0.37172500
C -3.66378000 -0.90989600 2.43317800
H -3.40129900 -1.85637400 2.91733200
H -4.69694200 -0.98534200 2.08311500
H -3.61842700 -0.12075300 3.18992800
C 1.23096800 -0.21110000 -2.33835100
H 1.88415200 -0.41642000 -1.49615600
H 1.51870900 0.75073500 -2.77524000
H 1.39334000 -0.97131100 -3.10878000
H -3.19895700 0.76372800 -2.47871900
58
TSax optimised at the SMD(methanol)-B3LYP-D3/6-311++G(d,p) level
O 0.30885900 0.61171700 0.90859500
Na 2.33591500 -0.26864000 0.77485500
H 1.04029000 -2.54776700 1.21537400
B 0.24759500 -2.42307000 2.09508500
H -0.76294900 -1.05108800 0.35960100
H 0.48859700 -1.72659700 3.02703500
H -0.77629400 -3.02485900 2.04548300
O 1.11471500 2.98610700 0.52491200
O 3.49586900 1.72188600 0.59690600
C 0.97120100 3.78121900 1.70247800
C 4.37978600 2.30388400 1.56462500
H 3.90518800 2.37577100 2.54983900
H 5.25852600 1.66069700 1.64350200
H 4.70320300 3.30293100 1.25231400
H 1.73249200 4.56623700 1.68806100
H -0.01519000 4.25906300 1.74294100
H 1.10728400 3.18340700 2.61167900
H 0.65701600 2.07591700 0.66345900
H 2.69724200 2.30061400 0.51233500
O 2.59157700 -1.66042700 -1.02295200
C 1.49998200 -2.26092700 -1.74610300
H 0.59603300 -1.71234000 -1.48495000
H 1.66130100 -2.18685500 -2.82551000
H 1.37557100 -3.31167700 -1.46670900
H 3.41282100 -2.09744400 -1.27939300
O -3.13754700 3.40092000 0.16750200
O -1.34494500 1.34199200 -4.28472000
C -1.34428200 0.45525500 -0.92458700
C -2.07256900 0.24491200 1.44852500
H -1.85738300 -0.31770300 2.35842100
C -0.87278500 0.05212300 0.46122400
C -2.81969800 0.25078200 -1.19135900
C -3.27604700 -1.04672300 -0.46572700
H -4.25043800 -1.37868200 -0.82940500
H -2.58870700 -1.89502000 -0.46171800
C -3.70949800 1.04880600 -0.11567900
C -3.03881500 2.23991400 0.53338600
C -2.26252600 1.74321300 1.72943300
H -2.90883000 1.90009700 2.60275900
H -1.34218100 2.30066000 1.89148300
C -3.43997600 -0.18553600 0.81099600
C -0.67661400 0.89071700 -2.02023800
C -1.62065000 0.97713300 -3.13974800
C -2.98930000 0.50918100 -2.68179500
H -3.25199400 -0.40508700 -3.22360300
C -5.12685700 1.34364100 -0.57354400
H -5.13302900 2.18336100 -1.27320400
H -5.75167800 1.61555600 0.28229800
H -5.58207400 0.48369900 -1.06911100
C -4.47554900 -0.60742400 1.83545600
H -4.16987500 -1.54344600 2.31495100
H -5.44931100 -0.77196300 1.36528100
H -4.60015100 0.14605700 2.61968900
C 0.76794100 1.21421600 -2.23318500
H 1.34659800 1.09232900 -1.32420600
H 0.88106000 2.24730300 -2.57774800
H 1.19059900 0.57058900 -3.01148700
H -3.74572700 1.25884100 -2.92306300
58
26 optimised at the SMD(methanol)-B3LYP-D3/6-311++G(d,p) level
O 0.94194000 -0.36533000 1.11337800
Na 3.11443500 -0.97218200 0.35980100
H 1.41955600 -2.23652300 2.28114900
B 1.44871400 -1.01379200 2.40621600
H -0.13584600 -1.97828400 0.46990900
H 2.60699000 -0.63352600 2.54431200
H 0.80366700 -0.67348400 3.38377100
O 1.78709700 2.21713100 1.23787400
O 4.17416400 1.08690400 0.51764000
C 1.84341800 2.67772400 2.59527900
C 5.20801500 1.34847700 1.47952500
H 4.89966100 1.05231100 2.48823900
H 6.08446700 0.76495100 1.19176700
H 5.47791100 2.40974500 1.48534600
H 2.47233100 3.56983600 2.61316400
H 0.84638600 2.94189800 2.96364700
H 2.27899800 1.92156300 3.25570300
H 1.31850900 1.35034800 1.21165500
H 3.38922200 1.63156300 0.75455600
O 3.05004000 -2.68752100 -1.12711100
C 1.90758000 -3.18892100 -1.84999700
H 1.02561000 -2.69128000 -1.44915900
H 1.99054600 -2.96299900 -2.91713800
H 1.80439800 -4.26904900 -1.71006700
H 3.84579600 -3.10778500 -1.47629100
O -2.42314300 2.54180000 0.37060300
O -0.45083700 0.75836600 -4.04829200
C -0.62674900 -0.37175800 -0.77044200
C -1.48809600 -0.70072600 1.54119300
H -1.34712500 -1.31266900 2.43018000
C -0.26558900 -0.89166100 0.59735500
C -2.08607100 -0.55053400 -1.13071700
C -2.61084300 -1.86740100 -0.49621600
H -3.57008600 -2.15506200 -0.93013600
H -1.94648400 -2.73367200 -0.49530800
C -3.01946200 0.21960800 -0.06793900
C -2.36104800 1.36187800 0.67595400
C -1.65183600 0.78886400 1.88146300
H -2.33415200 0.91588600 2.73132100
H -0.73111200 1.32080200 2.11417700
C -2.82825600 -1.06375500 0.80870200
C 0.09718500 0.15913900 -1.78326300
C -0.78410800 0.30733400 -2.95327200
C -2.16412300 -0.21783200 -2.61211100
H -2.35799300 -1.11339500 -3.21125200
C -4.40119500 0.56928700 -0.58986600
H -4.34898700 1.44036600 -1.24790700
H -5.06680100 0.81663000 0.24218600
H -4.84597500 -0.25576200 -1.14970200
C -3.92418200 -1.50587600 1.75841000
H -3.66442500 -2.46861900 2.21085100
H -4.87401800 -1.62632100 1.23009100
H -4.07397300 -0.78332100 2.56684200
C 1.54251300 0.53349300 -1.88322500
H 1.91140600 0.98340600 -0.96565700
H 1.67960400 1.26098800 -2.68694000
H 2.15942000 -0.33476100 -2.13980400
H -2.92676200 0.51893800 -2.87049800
58
TSeq optimised at the SMD(methanol)-B3LYP-D3/6-311++G(d,p) level
C -0.26113600 0.90028600 0.35955300
O -0.11601100 0.59867400 1.71778800
H 0.68822900 0.71685900 -0.18273000
Na 1.45854100 -0.76419700 2.51006300
B 2.85327500 1.35998000 0.75620700
H 2.66973900 1.91852200 1.78846000
H 3.00198500 1.97809700 -0.24681100
H 2.92268100 0.17051100 0.71626900
C 3.20985600 -3.04498900 0.66806100
O 2.59475500 -2.65892300 1.91121400
H 2.41007300 -3.45534900 2.42457300
H 2.54173600 -3.67877000 0.07792900
H 4.15064100 -3.57404100 0.84915200
H 3.41825900 -2.13007000 0.11348000
O -1.69635500 -0.68822100 3.27936800
H -1.17093700 -0.16963900 2.57561800
C -2.39564700 -1.76876600 2.65864500
H -1.71400700 -2.43514300 2.11760100
H -3.15474500 -1.40196800 1.95997300
H -2.89380400 -2.34461100 3.44261800
O 0.54896900 -1.48613800 4.51938500
H -0.36900400 -1.24217100 4.24652400
C 0.81794600 -0.94035700 5.81766000
H 1.85764100 -1.16405900 6.06427900
H 0.67667100 0.14636900 5.83185100
H 0.17095400 -1.39283100 6.57743300
C -1.31837800 0.00774600 -0.26112300
C -1.24766100 -1.29827700 -0.59829900
C -0.06729000 -2.21194600 -0.54459500
H 0.86805300 -1.65186100 -0.50547200
H -0.11499300 -2.86276400 0.33543400
H -0.04213600 -2.86336400 -1.42322900
C -2.58532500 -1.75205500 -0.98410000
O -2.89216600 -2.89757900 -1.32111500
C -3.55485800 -0.58280100 -0.88403200
H -4.03498100 -0.42148600 -1.85245900
H -4.34338600 -0.82281500 -0.16507900
C -2.69497100 0.58999500 -0.42715500
C -2.99030400 1.47025100 0.82383000
H -2.63898500 1.11322800 1.78911100
H -4.05341700 1.71168800 0.88695900
C -2.21840800 2.60640800 0.11345800
C -2.60457900 4.03901800 0.42767800
H -3.68211700 4.18843700 0.31352300
H -2.33860100 4.28073800 1.46221600
H -2.09227600 4.75224700 -0.22595000
H -0.13877800 3.02028500 0.77794600
C -0.66285400 2.37695800 0.06906300
C -0.30890100 2.70961300 -1.39449000
H -0.34853600 3.79258700 -1.56799700
H 0.66488800 2.35250000 -1.73511400
C -1.45072700 2.11748100 -2.18767700
O -1.43565600 1.83524800 -3.37600200
C -3.95050400 2.36032300 -1.90039600
C -2.63320900 1.96544900 -1.25683700
H -4.79194800 2.21987600 -1.21879700
H -3.92629100 3.41158300 -2.20206300
H -4.13181300 1.75834100 -2.79453600
58
TSax optimised at the SMD(methanol)-M06-2X/6-311++G(d,p) level
O 0.30877900 0.47462300 0.95775100
Na 2.31977200 -0.38484500 1.01940800
H 1.04516700 -2.55108700 1.12688700
B 0.22716900 -2.40375500 1.98014100
H -0.78817300 -1.16050500 0.36412000
H 0.43629000 -1.67359200 2.89273500
H -0.78030700 -3.03108100 1.93090700
O 0.82117700 2.85259900 0.40446400
O 3.25241300 1.63393100 0.56037200
C 0.78543000 3.65115400 1.57625000
C 4.19746000 2.42412600 1.27550100
H 3.83036800 2.67817400 2.27437900
H 5.11393400 1.84176900 1.37518500
H 4.42605800 3.34584400 0.73334500
H 1.54553800 4.43394900 1.50037300
H -0.18966500 4.13576000 1.70050000
H 0.99434700 3.05565500 2.47309900
H 0.51036100 1.88241000 0.63011200
H 2.44787200 2.17448700 0.40030100
O 2.70106600 -1.59702700 -0.83925800
C 1.63626100 -2.18284300 -1.58984000
H 0.71200100 -1.69299700 -1.28096800
H 1.78213300 -2.02393000 -2.66077200
H 1.55806900 -3.25407800 -1.38724000
H 3.53762700 -1.97251300 -1.13477000
O -2.86577700 3.37707200 0.28432100
O -1.21838300 1.44342300 -4.17512700
C -1.31301500 0.40935200 -0.87686500
C -2.07373400 0.13716100 1.47955100
H -1.90859600 -0.48124200 2.36460000
C -0.87698900 -0.05950100 0.50066900
C -2.79195600 0.30745800 -1.16553800
C -3.31572000 -0.99276500 -0.50588100
H -4.30639900 -1.25240900 -0.88437500
H -2.66994200 -1.87298700 -0.53652900
C -3.62649900 1.09671000 -0.06920700
C -2.88174500 2.21302300 0.62966400
C -2.19152500 1.62316800 1.83508100
H -2.87912900 1.76537900 2.67858900
H -1.25339100 2.11982900 2.07434500
C -3.44458200 -0.18157000 0.80288800
C -0.60201700 0.83870200 -1.93994100
C -1.53283700 1.04325600 -3.06364300
C -2.93247500 0.64680200 -2.63984600
H -3.24637100 -0.21902700 -3.23090600
C -5.01850100 1.49546100 -0.51291300
H -4.97107700 2.36342800 -1.17543700
H -5.62980300 1.76532700 0.35302400
H -5.51752200 0.68363400 -1.04731800
C -4.52381000 -0.57795200 1.78791100
H -4.28656900 -1.54828000 2.23513600
H -5.49332500 -0.66401400 1.28956100
H -4.61964400 0.15254300 2.59708800
C 0.86120800 1.06854800 -2.14230700
H 1.44091800 0.78732900 -1.26719700
H 1.05254900 2.12264100 -2.36454700
H 1.21142800 0.49030200 -3.00286000
H -3.63212500 1.46044600 -2.84423500
58
TSeq optimised at the SMD(methanol)-M06-2X/6-311++G(d,p) level
C -0.25333700 0.94766500 0.36646200
O -0.09028300 0.68766300 1.72377800
H 0.68532100 0.74413600 -0.18820200
Na 1.55545300 -0.56837900 2.49835200
B 2.70182900 1.37458300 0.72902100
H 2.53952700 1.83068300 1.81360300
H 2.79745400 2.08517200 -0.21564800
H 2.81495400 0.19581500 0.58013400
C 3.24581000 -2.92400800 0.71207100
O 2.66111500 -2.44503400 1.92375600
H 2.46080200 -3.19892000 2.49040400
H 2.56110200 -3.59140600 0.18301600
H 4.18149600 -3.45004000 0.91628400
H 3.45589200 -2.05626700 0.08768000
O -1.69109400 -0.51246200 3.28549300
H -1.13412100 -0.03245800 2.57172400
C -2.48242500 -1.53017700 2.69340700
H -1.86884100 -2.25929500 2.15203900
H -3.22288900 -1.11033100 2.00290000
H -3.01644800 -2.05365800 3.48942300
O 0.57244300 -1.56055500 4.27963000
H -0.34003400 -1.23403100 4.11672300
C 0.88348200 -1.44627100 5.66410600
H 1.91324700 -1.77632800 5.80403600
H 0.79364800 -0.41173100 6.00755900
H 0.22725900 -2.08038100 6.26667000
C -1.30950000 0.03076600 -0.21686700
C -1.22900500 -1.28929500 -0.45441000
C -0.04902900 -2.18977200 -0.29722400
H 0.87571600 -1.61117400 -0.23434100
H -0.14039700 -2.79874000 0.60906800
H 0.03013400 -2.87736700 -1.14372200
C -2.56963000 -1.77263900 -0.81466800
O -2.87178800 -2.93702800 -1.03248500
C -3.53097700 -0.59432500 -0.84788300
H -3.93019300 -0.49178900 -1.86132200
H -4.37259000 -0.78400000 -0.17640500
C -2.68552500 0.59820500 -0.42171000
C -2.98536400 1.51010700 0.80148800
H -2.63576600 1.18675300 1.78064200
H -4.04825400 1.75663300 0.84904400
C -2.21554800 2.62087100 0.05633600
C -2.61331500 4.05982900 0.30757000
H -3.69167900 4.19298000 0.18378200
H -2.35236100 4.34838300 1.33037200
H -2.10409000 4.74548100 -0.37680700
H -0.14919600 3.08171500 0.71299700
C -0.66358100 2.40459200 0.02720900
C -0.30740500 2.68279500 -1.44356700
H -0.36211600 3.75692700 -1.66055300
H 0.66897100 2.31922500 -1.76830200
C -1.44287200 2.04937800 -2.21228800
O -1.42597900 1.71392700 -3.37945700
C -3.93972400 2.30270600 -1.93549000
C -2.62543900 1.93109400 -1.28062100
H -4.77916900 2.18155000 -1.24702100
H -3.91717500 3.34283800 -2.27283800
H -4.11931900 1.66949500 -2.80808000
